21st Annual Student Research Conference
Computational Study of the Destruction of Chemical Warfare Agents
James R. Williams
Dr. Eric V. Patterson, Faculty Mentor
The destruction of chemical warfare agents has been investigated by means of computational chemistry. A single electron was added to VX, sarin, soman, or tabun, and the resulting decomposition pathways were determined. Calculations were carried out by using density functional theory to construct a potential energy surface of each reaction. The potential energy surface was then used to predict the behavior of each agent upon single electron reduction. This study will increase our understanding of these chemical warfare agents and help discover how they can be destroyed safely and efficiently.
Keywords: Computional Chemistry, Chemical Warfare, VX, sarin, soman, tabun
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 3-3
Location: VH 1320
Time: 8:45